2-(2-iodophenyl)propanedioic acid

C9H7IO4 — CID 172796761

IUPAC2-(2-iodophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccccc1I
InChIInChI=1S/C9H7IO4/c10-6-4-2-1-3-5(6)7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
InChIKeyQHQHRXQZPXIUNG-UHFFFAOYSA-N
MW306.06 g/mol
LogP1.54
Rot. Bonds3

About 2-(2-iodophenyl)propanedioic acid

2-(2-iodophenyl)propanedioic acid (PubChem CID 172796761) has the molecular formula C9H7IO4 and a molecular weight of 306.06 g/mol. Its IUPAC name is 2-(2-iodophenyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-iodophenyl)propanedioic acid
PubChem CID172796761
Molecular FormulaC9H7IO4
Molecular Weight306.06 g/mol
Exact Mass305.94
IUPAC Name2-(2-iodophenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccccc1I
InChIInChI=1S/C9H7IO4/c10-6-4-2-1-3-5(6)7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14)
InChIKeyQHQHRXQZPXIUNG-UHFFFAOYSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.06
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
(2S)-2-hydroxy-2-(2-iodophenyl)acetic acid
CID 139199353
2-chloro-2-(2-iodophenyl)acetyl chloride
CID 150251257
3-(2-iodophenyl)pentanediamide
CID 20546578
2-(2-nitrophenyl)propanedioic acid
CID 18413218
[(S)-(2-iodophenyl)-phenylmethyl]urea
CID 1368454
(2S)-2-amino-2-(2-hydroxy-3-iodophenyl)acetic acid
CID 66513231
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
2-[(2-iodophenyl)methyl]propanedioic acid
CID 101269560
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
[bromo-(2-iodophenyl)methyl] acetate
CID 150189373

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodophenyl)propanedioic acid?
The IUPAC name of 2-(2-iodophenyl)propanedioic acid (CID 172796761) is 2-(2-iodophenyl)propanedioic acid.
What is the SMILES notation for 2-(2-iodophenyl)propanedioic acid?
The canonical SMILES for 2-(2-iodophenyl)propanedioic acid is O=C(O)C(C(=O)O)c1ccccc1I.
What is the InChIKey of 2-(2-iodophenyl)propanedioic acid?
The InChIKey is QHQHRXQZPXIUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO4/c10-6-4-2-1-3-5(6)7(8(11)12)9(13)14/h1-4,7H,(H,11,12)(H,13,14).
What are the key properties of 2-(2-iodophenyl)propanedioic acid?
2-(2-iodophenyl)propanedioic acid has a molecular weight of 306.06 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodophenyl)propanedioic acid is sourced from PubChem (CID 172796761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).